(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide

C18H30N4O3S — CID 119876376

IUPAC(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
SMILESCN1CCCN(S(=O)(=O)c2cccc(NC(=O)[C@@H](N)C(C)(C)C)c2)CC1
InChIInChI=1S/C18H30N4O3S/c1-18(2,3)16(19)17(23)20-14-7-5-8-15(13-14)26(24,25)22-10-6-9-21(4)11-12-22/h5,7-8,13,16H,6,9-12,19H2,1-4H3,(H,20,23)/t16-/m1/s1
InChIKeyNWVHFNNLUBNOLC-MRXNPFEDSA-N
MW382.53 g/mol
LogP1.32
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide (PubChem CID 119876376) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
PubChem CID119876376
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
SMILESCN1CCCN(S(=O)(=O)c2cccc(NC(=O)[C@@H](N)C(C)(C)C)c2)CC1
InChIInChI=1S/C18H30N4O3S/c1-18(2,3)16(19)17(23)20-14-7-5-8-15(13-14)26(24,25)22-10-6-9-21(4)11-12-22/h5,7-8,13,16H,6,9-12,19H2,1-4H3,(H,20,23)/t16-/m1/s1
InChIKeyNWVHFNNLUBNOLC-MRXNPFEDSA-N
XLogP1.32
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pentanamide
CID 119876362
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide
CID 119713483
3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride
CID 119876383
2-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pentanamide
CID 119864454
(2S)-2-amino-N-[3-(tert-butylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 119688794
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 119946832
2-(diethylamino)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 56540390
N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]piperidine-3-carboxamide;dihydrochloride
CID 119876347
2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 62855752
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262501

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide (CID 119876376) is (2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide is CN1CCCN(S(=O)(=O)c2cccc(NC(=O)[C@@H](N)C(C)(C)C)c2)CC1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide?
The InChIKey is NWVHFNNLUBNOLC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-18(2,3)16(19)17(23)20-14-7-5-8-15(13-14)26(24,25)22-10-6-9-21(4)11-12-22/h5,7-8,13,16H,6,9-12,19H2,1-4H3,(H,20,23)/t16-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide has a molecular weight of 382.53 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide is sourced from PubChem (CID 119876376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).