N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide

C22H29BrN4O6S2 — CID 21419479

IUPACN-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide
SMILESCCCCCCN(Sc1ccc(Br)cc1)S(=O)(=O)c1cc([N+](=O)[O-])c(N(C)CCC)c([N+](=O)[O-])c1
InChIInChI=1S/C22H29BrN4O6S2/c1-4-6-7-8-14-25(34-18-11-9-17(23)10-12-18)35(32,33)19-15-20(26(28)29)22(24(3)13-5-2)21(16-19)27(30)31/h9-12,15-16H,4-8,13-14H2,1-3H3
InChIKeyZMMLGLJZPLVRLQ-UHFFFAOYSA-N
MW589.53 g/mol
LogP6.39
Rot. Bonds14

About N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide

N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide (PubChem CID 21419479) has the molecular formula C22H29BrN4O6S2 and a molecular weight of 589.53 g/mol. Its IUPAC name is N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide
PubChem CID21419479
Molecular FormulaC22H29BrN4O6S2
Molecular Weight589.53 g/mol
Exact Mass588.07
IUPAC NameN-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide
SMILESCCCCCCN(Sc1ccc(Br)cc1)S(=O)(=O)c1cc([N+](=O)[O-])c(N(C)CCC)c([N+](=O)[O-])c1
InChIInChI=1S/C22H29BrN4O6S2/c1-4-6-7-8-14-25(34-18-11-9-17(23)10-12-18)35(32,33)19-15-20(26(28)29)22(24(3)13-5-2)21(16-19)27(30)31/h9-12,15-16H,4-8,13-14H2,1-3H3
InChIKeyZMMLGLJZPLVRLQ-UHFFFAOYSA-N
XLogP6.39
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide
CID 54589471
5-bromo-N-butyl-N-methyl-2-nitrobenzenesulfonamide
CID 54902614
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54528978
methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54212165
4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide
CID 11774373
methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate
CID 54572253
4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
CID 133292166
N-(4-bromophenyl)sulfonyl-N-pentylacetamide
CID 146458811
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N,N-diheptyl-2-nitroaniline
CID 139722585
2-nitro-N,N-dioctylaniline
CID 138786720

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide?
The IUPAC name of N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide (CID 21419479) is N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide is CCCCCCN(Sc1ccc(Br)cc1)S(=O)(=O)c1cc([N+](=O)[O-])c(N(C)CCC)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide?
The InChIKey is ZMMLGLJZPLVRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O6S2/c1-4-6-7-8-14-25(34-18-11-9-17(23)10-12-18)35(32,33)19-15-20(26(28)29)22(24(3)13-5-2)21(16-19)27(30)31/h9-12,15-16H,4-8,13-14H2,1-3H3.
What are the key properties of N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide?
N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide has a molecular weight of 589.53 g/mol, XLogP of 6.39, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)sulfanyl-N-hexyl-4-[methyl(propyl)amino]-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 21419479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).