[amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium

C24H29N6O4S+ — CID 167340849

IUPAC[amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium
SMILESNC(=[NH2+])c1ccc2c(N=O)c(C(=O)NC3CCC(N)CC3)n(CCS(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C24H28N6O4S/c25-16-7-9-17(10-8-16)28-24(31)22-21(29-32)19-11-6-15(23(26)27)14-20(19)30(22)12-13-35(33,34)18-4-2-1-3-5-18/h1-6,11,14,16-17H,7-10,12-13,25H2,(H3,26,27)(H,28,31)/p+1
InChIKeyQPCHKZULXWERGT-UHFFFAOYSA-O
MW497.60 g/mol
LogP0.98
Rot. Bonds8

About [amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium

[amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium (PubChem CID 167340849) has the molecular formula C24H29N6O4S+ and a molecular weight of 497.60 g/mol. Its IUPAC name is [amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium
PubChem CID167340849
Molecular FormulaC24H29N6O4S+
Molecular Weight497.60 g/mol
Exact Mass497.20
IUPAC Name[amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium
SMILESNC(=[NH2+])c1ccc2c(N=O)c(C(=O)NC3CCC(N)CC3)n(CCS(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C24H28N6O4S/c25-16-7-9-17(10-8-16)28-24(31)22-21(29-32)19-11-6-15(23(26)27)14-20(19)30(22)12-13-35(33,34)18-4-2-1-3-5-18/h1-6,11,14,16-17H,7-10,12-13,25H2,(H3,26,27)(H,28,31)/p+1
InChIKeyQPCHKZULXWERGT-UHFFFAOYSA-O
XLogP0.98
TPSA175.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminocyclohexyl)-3-benzylsulfonylbenzamide
CID 119476656
3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341292
ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate
CID 174040782
4-N-(4-aminocyclohexyl)benzene-1,4-dicarboxamide;hydrochloride
CID 119478160
N-(4-aminocyclohexyl)-3-methylsulfonylbenzamide;hydrochloride
CID 119478074
N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
CID 167341123
N-(4-aminocyclohexyl)-4-(bromomethyl)benzamide
CID 102851590
1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
5-(benzenesulfonylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]furan-2-carboxamide
CID 55488951
N-(4-aminocyclohexyl)-4-(butan-2-ylsulfamoyl)benzamide
CID 119478111
N-(4-aminocyclohexyl)-4-chlorobenzamide;hydrochloride
CID 86277368
N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 167340787

Frequently Asked Questions

What is the IUPAC name of [amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium?
The IUPAC name of [amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium (CID 167340849) is [amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium.
What is the SMILES notation for [amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium?
The canonical SMILES for [amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium is NC(=[NH2+])c1ccc2c(N=O)c(C(=O)NC3CCC(N)CC3)n(CCS(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of [amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium?
The InChIKey is QPCHKZULXWERGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N6O4S/c25-16-7-9-17(10-8-16)28-24(31)22-21(29-32)19-11-6-15(23(26)27)14-20(19)30(22)12-13-35(33,34)18-4-2-1-3-5-18/h1-6,11,14,16-17H,7-10,12-13,25H2,(H3,26,27)(H,28,31)/p+1.
What are the key properties of [amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium?
[amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium has a molecular weight of 497.60 g/mol, XLogP of 0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium is sourced from PubChem (CID 167340849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).