N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide

C16H20ClN5O3S — CID 91629441

IUPACN-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3Cl)CC2)cn1
InChIInChI=1S/C16H20ClN5O3S/c1-20-12-13(11-18-20)26(24,25)22-8-4-7-21(9-10-22)16(23)19-15-6-3-2-5-14(15)17/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,19,23)
InChIKeyWQFWUMANUZXZJE-UHFFFAOYSA-N
MW397.89 g/mol
LogP2.00
Rot. Bonds3

About N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide

N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 91629441) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID91629441
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC NameN-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3Cl)CC2)cn1
InChIInChI=1S/C16H20ClN5O3S/c1-20-12-13(11-18-20)26(24,25)22-8-4-7-21(9-10-22)16(23)19-15-6-3-2-5-14(15)17/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,19,23)
InChIKeyWQFWUMANUZXZJE-UHFFFAOYSA-N
XLogP2.00
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide (CID 91629441) is N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide is Cn1cc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3Cl)CC2)cn1.
What is the InChIKey of N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is WQFWUMANUZXZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-20-12-13(11-18-20)26(24,25)22-8-4-7-21(9-10-22)16(23)19-15-6-3-2-5-14(15)17/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,19,23).
What are the key properties of N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide?
N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 397.89 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 91629441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).