4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide

C19H22N6O4S2 — CID 1448327

IUPAC4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H22N6O4S2/c26-30(27,21-16-5-7-17(8-6-16)25-15-20-22-23-25)18-9-11-19(12-10-18)31(28,29)24-13-3-1-2-4-14-24/h5-12,15,21H,1-4,13-14H2
InChIKeyYNPKIUAVJDCZGR-UHFFFAOYSA-N
MW462.56 g/mol
LogP2.03
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide

4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide (PubChem CID 1448327) has the molecular formula C19H22N6O4S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
PubChem CID1448327
Molecular FormulaC19H22N6O4S2
Molecular Weight462.56 g/mol
Exact Mass462.11
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H22N6O4S2/c26-30(27,21-16-5-7-17(8-6-16)25-15-20-22-23-25)18-9-11-19(12-10-18)31(28,29)24-13-3-1-2-4-14-24/h5-12,15,21H,1-4,13-14H2
InChIKeyYNPKIUAVJDCZGR-UHFFFAOYSA-N
XLogP2.03
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641
N-[4-(tetrazol-1-yl)phenyl]naphthalene-2-sulfonamide
CID 2467029
N-[3,5-bis(trifluoromethyl)phenyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 166204102
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
3-chloro-4-methoxy-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 39827484
N-cyclopropyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide
CID 1455565
N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 25358932
2-[4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 1448946
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
2-methyl-5-[[4-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 7042585

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide (CID 1448327) is 4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide?
The InChIKey is YNPKIUAVJDCZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S2/c26-30(27,21-16-5-7-17(8-6-16)25-15-20-22-23-25)18-9-11-19(12-10-18)31(28,29)24-13-3-1-2-4-14-24/h5-12,15,21H,1-4,13-14H2.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide?
4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide has a molecular weight of 462.56 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 1448327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).