(2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide

C19H28N4O4S — CID 9477293

IUPAC(2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)C(C)C
InChIInChI=1S/C19H28N4O4S/c1-13(2)18(21-14(3)24)19(25)22-15-8-7-9-16(12-15)28(26,27)23-17-10-5-4-6-11-20-17/h7-9,12-13,18H,4-6,10-11H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)/t18-/m1/s1
InChIKeyXBHBTLFAKNCMNI-GOSISDBHSA-N
MW408.52 g/mol
LogP2.04
Rot. Bonds6

About (2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide

(2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide (PubChem CID 9477293) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is (2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
PubChem CID9477293
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name(2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)C(C)C
InChIInChI=1S/C19H28N4O4S/c1-13(2)18(21-14(3)24)19(25)22-15-8-7-9-16(12-15)28(26,27)23-17-10-5-4-6-11-20-17/h7-9,12-13,18H,4-6,10-11H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)/t18-/m1/s1
InChIKeyXBHBTLFAKNCMNI-GOSISDBHSA-N
XLogP2.04
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide with MolForge

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Related Compounds

2-(3-chlorophenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]propanamide
CID 42905606
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CID 26856308
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 24645853
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 27215703
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55413812
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55828283

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of (2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide (CID 9477293) is (2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for (2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide is CC(=O)N[C@@H](C(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)C(C)C.
What is the InChIKey of (2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
The InChIKey is XBHBTLFAKNCMNI-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-13(2)18(21-14(3)24)19(25)22-15-8-7-9-16(12-15)28(26,27)23-17-10-5-4-6-11-20-17/h7-9,12-13,18H,4-6,10-11H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)/t18-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
(2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide has a molecular weight of 408.52 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-methyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 9477293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).