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

C34H52ClN5O4S2 — CID 139492973

IUPAC4-[[(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
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)C1
InChIInChI=1S/C34H52ClN5O4S2/c1-28-24-38(45(41,42)34-15-13-33(14-16-34)36(2)3)20-7-18-37(26-29-9-5-4-6-10-29)19-8-21-39(25-28)46(43,44)40-22-17-30-23-32(35)12-11-31(30)27-40/h11-16,23,28-29H,4-10,17-22,24-27H2,1-3H3/t28-/m0/s1
InChIKeyLDYMITUMJULKHX-NDEPHWFRSA-N
MW694.41 g/mol
LogP5.31
Rot. Bonds7

About 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

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 (PubChem CID 139492973) has the molecular formula C34H52ClN5O4S2 and a molecular weight of 694.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID139492973
Molecular FormulaC34H52ClN5O4S2
Molecular Weight694.41 g/mol
Exact Mass693.31
IUPAC Name4-[[(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
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)C1
InChIInChI=1S/C34H52ClN5O4S2/c1-28-24-38(45(41,42)34-15-13-33(14-16-34)36(2)3)20-7-18-37(26-29-9-5-4-6-10-29)19-8-21-39(25-28)46(43,44)40-22-17-30-23-32(35)12-11-31(30)27-40/h11-16,23,28-29H,4-10,17-22,24-27H2,1-3H3/t28-/m0/s1
InChIKeyLDYMITUMJULKHX-NDEPHWFRSA-N
XLogP5.31
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.41
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[[(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-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
6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 59799713
(3R)-1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 92865667

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)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-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
The InChIKey is LDYMITUMJULKHX-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H52ClN5O4S2/c1-28-24-38(45(41,42)34-15-13-33(14-16-34)36(2)3)20-7-18-37(26-29-9-5-4-6-10-29)19-8-21-39(25-28)46(43,44)40-22-17-30-23-32(35)12-11-31(30)27-40/h11-16,23,28-29H,4-10,17-22,24-27H2,1-3H3/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 694.41 g/mol, XLogP of 5.31, 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-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is sourced from PubChem (CID 139492973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).