4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

C34H50ClF2N5O4S2 — CID 139492914

IUPAC4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCC(F)(F)CC2)CCCN(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)C1
InChIInChI=1S/C34H50ClF2N5O4S2/c1-27-23-40(47(43,44)33-10-8-32(9-11-33)38(2)3)19-4-17-39(25-28-12-15-34(36,37)16-13-28)18-5-20-41(24-27)48(45,46)42-21-14-29-22-31(35)7-6-30(29)26-42/h6-11,22,27-28H,4-5,12-21,23-26H2,1-3H3/t27-/m0/s1
InChIKeyHCKQJSSFLMVVJA-MHZLTWQESA-N
MW730.39 g/mol
LogP5.56
Rot. Bonds7

About 4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (PubChem CID 139492914) has the molecular formula C34H50ClF2N5O4S2 and a molecular weight of 730.39 g/mol. Its IUPAC name is 4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
PubChem CID139492914
Molecular FormulaC34H50ClF2N5O4S2
Molecular Weight730.39 g/mol
Exact Mass729.30
IUPAC Name4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCC(F)(F)CC2)CCCN(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)C1
InChIInChI=1S/C34H50ClF2N5O4S2/c1-27-23-40(47(43,44)33-10-8-32(9-11-33)38(2)3)19-4-17-39(25-28-12-15-34(36,37)16-13-28)18-5-20-41(24-27)48(45,46)42-21-14-29-22-31(35)7-6-30(29)26-42/h6-11,22,27-28H,4-5,12-21,23-26H2,1-3H3/t27-/m0/s1
InChIKeyHCKQJSSFLMVVJA-MHZLTWQESA-N
XLogP5.56
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.39
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline with MolForge

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Related Compounds

4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492973
4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492955
4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139491069
4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492966
4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492943
4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492971
4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride
CID 166635374
1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 46287400
(3R)-1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 92865653
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
(3R)-1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 92865667
6-chloro-2-[[(3R)-3-[4-(dimethylamino)-N-sulfinoanilino]butyl]sulfamoyl]-3,4-dihydro-1H-isoquinoline
CID 175575823

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (CID 139492914) is 4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is C[C@H]1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCC(F)(F)CC2)CCCN(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)C1.
What is the InChIKey of 4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
The InChIKey is HCKQJSSFLMVVJA-MHZLTWQESA-N. The full InChI is InChI=1S/C34H50ClF2N5O4S2/c1-27-23-40(47(43,44)33-10-8-32(9-11-33)38(2)3)19-4-17-39(25-28-12-15-34(36,37)16-13-28)18-5-20-41(24-27)48(45,46)42-21-14-29-22-31(35)7-6-30(29)26-42/h6-11,22,27-28H,4-5,12-21,23-26H2,1-3H3/t27-/m0/s1.
What are the key properties of 4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline has a molecular weight of 730.39 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is sourced from PubChem (CID 139492914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).