1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide

C12H20ClN5O6S2 — CID 161287993

IUPAC1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
SMILESCN1CCCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.NS(N)(=O)=O
InChIInChI=1S/C12H16ClN3O4S.H4N2O2S/c1-14-5-2-6-15(8-7-14)21(19,20)10-3-4-11(13)12(9-10)16(17)18;1-5(2,3)4/h3-4,9H,2,5-8H2,1H3;(H4,1,2,3,4)
InChIKeyVFYZXDUCFONUMV-UHFFFAOYSA-N
MW429.91 g/mol
LogP-0.28
Rot. Bonds3

About 1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide

1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide (PubChem CID 161287993) has the molecular formula C12H20ClN5O6S2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
PubChem CID161287993
Molecular FormulaC12H20ClN5O6S2
Molecular Weight429.91 g/mol
Exact Mass429.05
IUPAC Name1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
SMILESCN1CCCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.NS(N)(=O)=O
InChIInChI=1S/C12H16ClN3O4S.H4N2O2S/c1-14-5-2-6-15(8-7-14)21(19,20)10-3-4-11(13)12(9-10)16(17)18;1-5(2,3)4/h3-4,9H,2,5-8H2,1H3;(H4,1,2,3,4)
InChIKeyVFYZXDUCFONUMV-UHFFFAOYSA-N
XLogP-0.28
TPSA169.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350706
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 162728083
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 82843705
4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 11371456
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783
N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909643

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide (CID 161287993) is 1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide is CN1CCCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.NS(N)(=O)=O.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide?
The InChIKey is VFYZXDUCFONUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S.H4N2O2S/c1-14-5-2-6-15(8-7-14)21(19,20)10-3-4-11(13)12(9-10)16(17)18;1-5(2,3)4/h3-4,9H,2,5-8H2,1H3;(H4,1,2,3,4).
What are the key properties of 1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide?
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide has a molecular weight of 429.91 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide is sourced from PubChem (CID 161287993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).