1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane

C19H20ClN3O4S — CID 129043187

IUPAC1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane
SMILESO=C(c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(NS(=O)O)cc2)CC1
InChIInChI=1S/C19H20ClN3O4S/c20-16-6-2-14(3-7-16)18(24)22-10-1-11-23(13-12-22)19(25)15-4-8-17(9-5-15)21-28(26)27/h2-9,21H,1,10-13H2,(H,26,27)
InChIKeyUUDJXJHDTVENJK-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.88
Rot. Bonds4

About 1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane

1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane (PubChem CID 129043187) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane
PubChem CID129043187
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane
SMILESO=C(c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(NS(=O)O)cc2)CC1
InChIInChI=1S/C19H20ClN3O4S/c20-16-6-2-14(3-7-16)18(24)22-10-1-11-23(13-12-22)19(25)15-4-8-17(9-5-15)21-28(26)27/h2-9,21H,1,10-13H2,(H,26,27)
InChIKeyUUDJXJHDTVENJK-UHFFFAOYSA-N
XLogP2.88
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane
CID 129043011
2-(4-chlorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 17173032
[4-(hydroxyamino)phenyl]-piperidin-1-ylmethanone
CID 155525147
(4-chlorophenyl)-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544821
2-(4-chloroanilino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54810281
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
4-(4-chlorobenzoyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 55560081
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2994878
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane?
The IUPAC name of 1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane (CID 129043187) is 1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane?
The canonical SMILES for 1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane is O=C(c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(NS(=O)O)cc2)CC1.
What is the InChIKey of 1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane?
The InChIKey is UUDJXJHDTVENJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c20-16-6-2-14(3-7-16)18(24)22-10-1-11-23(13-12-22)19(25)15-4-8-17(9-5-15)21-28(26)27/h2-9,21H,1,10-13H2,(H,26,27).
What are the key properties of 1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane?
1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane has a molecular weight of 421.91 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane is sourced from PubChem (CID 129043187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).