4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide

C21H26N4O4S — CID 2125108

IUPAC4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1C
InChIInChI=1S/C21H26N4O4S/c1-13-19(15(3)26)14(2)23-20(13)21(27)24-16-8-10-17(11-9-16)30(28,29)25-18-7-5-4-6-12-22-18/h8-11,23H,4-7,12H2,1-3H3,(H,22,25)(H,24,27)
InChIKeyRXPVZYMIMOFQTN-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.34
Rot. Bonds5

About 4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 2125108) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID2125108
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1C
InChIInChI=1S/C21H26N4O4S/c1-13-19(15(3)26)14(2)23-20(13)21(27)24-16-8-10-17(11-9-16)30(28,29)25-18-7-5-4-6-12-22-18/h8-11,23H,4-7,12H2,1-3H3,(H,22,25)(H,24,27)
InChIKeyRXPVZYMIMOFQTN-UHFFFAOYSA-N
XLogP3.34
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 9426498
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
4-acetyl-N-[4-(diethylsulfamoyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 9415910
4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 9343848
4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3899892
2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55605712
trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 9343886
2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 46511362
4-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)benzenesulfonamide
CID 132523995
5-chloro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 9343844
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011323

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide (CID 2125108) is 4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is RXPVZYMIMOFQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-13-19(15(3)26)14(2)23-20(13)21(27)24-16-8-10-17(11-9-16)30(28,29)25-18-7-5-4-6-12-22-18/h8-11,23H,4-7,12H2,1-3H3,(H,22,25)(H,24,27).
What are the key properties of 4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 2125108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).