(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide

C27H38ClN3O3S — CID 154112594

IUPAC(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide
SMILESCc1cc(S(=O)(=O)N[C@@H](C)CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)c(C)cc1Cl
InChIInChI=1S/C27H38ClN3O3S/c1-17-13-25(18(2)12-23(17)28)35(33,34)31-19(3)14-26(32)30-24-9-7-8-21-15-20(10-11-22(21)24)16-29-27(4,5)6/h10-13,15,19,24,29,31H,7-9,14,16H2,1-6H3,(H,30,32)/t19-,24+/m0/s1
InChIKeyCNJGUHJBSIYSDL-YADARESESA-N
MW520.14 g/mol
LogP5.10
Rot. Bonds8

About (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide

(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide (PubChem CID 154112594) has the molecular formula C27H38ClN3O3S and a molecular weight of 520.14 g/mol. Its IUPAC name is (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide
PubChem CID154112594
Molecular FormulaC27H38ClN3O3S
Molecular Weight520.14 g/mol
Exact Mass519.23
IUPAC Name(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide
SMILESCc1cc(S(=O)(=O)N[C@@H](C)CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)c(C)cc1Cl
InChIInChI=1S/C27H38ClN3O3S/c1-17-13-25(18(2)12-23(17)28)35(33,34)31-19(3)14-26(32)30-24-9-7-8-21-15-20(10-11-22(21)24)16-29-27(4,5)6/h10-13,15,19,24,29,31H,7-9,14,16H2,1-6H3,(H,30,32)/t19-,24+/m0/s1
InChIKeyCNJGUHJBSIYSDL-YADARESESA-N
XLogP5.10
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.14
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide
CID 11577796
(3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11562639
(3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-[(3-hydroxypiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154143718
(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792182
(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)sulfonylamino]-3-phenylpropanamide
CID 59792298
2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 68679788
(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
CID 11664296
N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 11627644
(3S)-3-[(2,3-dichlorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11556150
(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792149
(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154164442
(3S)-N-[(1R)-6-acetyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 154098652

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide?
The IUPAC name of (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide (CID 154112594) is (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide?
The canonical SMILES for (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide is Cc1cc(S(=O)(=O)N[C@@H](C)CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)c(C)cc1Cl.
What is the InChIKey of (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide?
The InChIKey is CNJGUHJBSIYSDL-YADARESESA-N. The full InChI is InChI=1S/C27H38ClN3O3S/c1-17-13-25(18(2)12-23(17)28)35(33,34)31-19(3)14-26(32)30-24-9-7-8-21-15-20(10-11-22(21)24)16-29-27(4,5)6/h10-13,15,19,24,29,31H,7-9,14,16H2,1-6H3,(H,30,32)/t19-,24+/m0/s1.
What are the key properties of (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide?
(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide has a molecular weight of 520.14 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 154112594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).