4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

C19H29ClN2O4S2 — CID 100631570

IUPAC4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCO[C@@]1(C)CCCN(C(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H29ClN2O4S2/c1-19(26-2)10-4-12-22(13-11-19)18(23)17(9-14-27-3)21-28(24,25)16-7-5-15(20)6-8-16/h5-8,17,21H,4,9-14H2,1-3H3/t17-,19+/m1/s1
InChIKeyCOTQRASSALSRJL-MJGOQNOKSA-N
MW449.04 g/mol
LogP3.16
Rot. Bonds8

About 4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 100631570) has the molecular formula C19H29ClN2O4S2 and a molecular weight of 449.04 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID100631570
Molecular FormulaC19H29ClN2O4S2
Molecular Weight449.04 g/mol
Exact Mass448.13
IUPAC Name4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCO[C@@]1(C)CCCN(C(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H29ClN2O4S2/c1-19(26-2)10-4-12-22(13-11-19)18(23)17(9-14-27-3)21-28(24,25)16-7-5-15(20)6-8-16/h5-8,17,21H,4,9-14H2,1-3H3/t17-,19+/m1/s1
InChIKeyCOTQRASSALSRJL-MJGOQNOKSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305
N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 51149469
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 120810326
4-methyl-N-[1-[3-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119490833
N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 56538627
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (CID 100631570) is 4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is CO[C@@]1(C)CCCN(C(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is COTQRASSALSRJL-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H29ClN2O4S2/c1-19(26-2)10-4-12-22(13-11-19)18(23)17(9-14-27-3)21-28(24,25)16-7-5-15(20)6-8-16/h5-8,17,21H,4,9-14H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 449.04 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 100631570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).