(2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride

C16H28ClN3O3S — CID 119807203

IUPAC(2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCN(C)C(=O)[C@@H](N)CC(C)C)cc1.Cl
InChIInChI=1S/C16H27N3O3S.ClH/c1-12(2)11-15(17)16(20)19(4)10-9-18-23(21,22)14-7-5-13(3)6-8-14;/h5-8,12,15,18H,9-11,17H2,1-4H3;1H/t15-;/m0./s1
InChIKeyMNOGNSMCJGAABA-RSAXXLAASA-N
MW377.94 g/mol
LogP1.53
Rot. Bonds8

About (2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride

(2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride (PubChem CID 119807203) has the molecular formula C16H28ClN3O3S and a molecular weight of 377.94 g/mol. Its IUPAC name is (2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride
PubChem CID119807203
Molecular FormulaC16H28ClN3O3S
Molecular Weight377.94 g/mol
Exact Mass377.15
IUPAC Name(2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCN(C)C(=O)[C@@H](N)CC(C)C)cc1.Cl
InChIInChI=1S/C16H27N3O3S.ClH/c1-12(2)11-15(17)16(20)19(4)10-9-18-23(21,22)14-7-5-13(3)6-8-14;/h5-8,12,15,18H,9-11,17H2,1-4H3;1H/t15-;/m0./s1
InChIKeyMNOGNSMCJGAABA-RSAXXLAASA-N
XLogP1.53
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N,2-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 120501754
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-N-propan-2-ylacetamide
CID 113052047
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
CID 3989859
3-(2-aminophenyl)-N-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide
CID 120611436
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 11067107
(2S)-2-amino-N-[2-(benzenesulfonamido)ethyl]-4-methylpentanamide;hydrochloride
CID 119704283
4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid
CID 122023077
N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-N-phenylbutanamide
CID 10067092
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
2-(2-methoxyethylamino)-N-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 119807198
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride (CID 119807203) is (2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride is Cc1ccc(S(=O)(=O)NCCN(C)C(=O)[C@@H](N)CC(C)C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride?
The InChIKey is MNOGNSMCJGAABA-RSAXXLAASA-N. The full InChI is InChI=1S/C16H27N3O3S.ClH/c1-12(2)11-15(17)16(20)19(4)10-9-18-23(21,22)14-7-5-13(3)6-8-14;/h5-8,12,15,18H,9-11,17H2,1-4H3;1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride?
(2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride has a molecular weight of 377.94 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride is sourced from PubChem (CID 119807203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).