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

C27H36ClN3O3S — CID 11562639

IUPAC(3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCc1cc(S(=O)(=O)N[C@@H](C)CC(=O)N[C@@H]2CCCc3cc(CNCC4CC4)ccc32)c(C)cc1Cl
InChIInChI=1S/C27H36ClN3O3S/c1-17-12-26(18(2)11-24(17)28)35(33,34)31-19(3)13-27(32)30-25-6-4-5-22-14-21(9-10-23(22)25)16-29-15-20-7-8-20/h9-12,14,19-20,25,29,31H,4-8,13,15-16H2,1-3H3,(H,30,32)/t19-,25+/m0/s1
InChIKeyTZCPRYTWLOTNSG-UQBPGWFLSA-N
MW518.12 g/mol
LogP4.71
Rot. Bonds10

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

(3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 11562639) has the molecular formula C27H36ClN3O3S and a molecular weight of 518.12 g/mol. Its IUPAC name is (3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID11562639
Molecular FormulaC27H36ClN3O3S
Molecular Weight518.12 g/mol
Exact Mass517.22
IUPAC Name(3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCc1cc(S(=O)(=O)N[C@@H](C)CC(=O)N[C@@H]2CCCc3cc(CNCC4CC4)ccc32)c(C)cc1Cl
InChIInChI=1S/C27H36ClN3O3S/c1-17-12-26(18(2)11-24(17)28)35(33,34)31-19(3)13-27(32)30-25-6-4-5-22-14-21(9-10-23(22)25)16-29-15-20-7-8-20/h9-12,14,19-20,25,29,31H,4-8,13,15-16H2,1-3H3,(H,30,32)/t19-,25+/m0/s1
InChIKeyTZCPRYTWLOTNSG-UQBPGWFLSA-N
XLogP4.71
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.12
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of (3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 11562639) is (3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for (3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for (3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is Cc1cc(S(=O)(=O)N[C@@H](C)CC(=O)N[C@@H]2CCCc3cc(CNCC4CC4)ccc32)c(C)cc1Cl.
What is the InChIKey of (3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is TZCPRYTWLOTNSG-UQBPGWFLSA-N. The full InChI is InChI=1S/C27H36ClN3O3S/c1-17-12-26(18(2)11-24(17)28)35(33,34)31-19(3)13-27(32)30-25-6-4-5-22-14-21(9-10-23(22)25)16-29-15-20-7-8-20/h9-12,14,19-20,25,29,31H,4-8,13,15-16H2,1-3H3,(H,30,32)/t19-,25+/m0/s1.
What are the key properties of (3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
(3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 518.12 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 11562639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).