8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide

C21H27N3O3S3 — CID 21364809

IUPAC8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2)cc1NC(=O)C1CCCC(N)CSSC1
InChIInChI=1S/C21H27N3O3S3/c1-15-10-11-18(24-30(26,27)19-8-3-2-4-9-19)12-20(15)23-21(25)16-6-5-7-17(22)14-29-28-13-16/h2-4,8-12,16-17,24H,5-7,13-14,22H2,1H3,(H,23,25)
InChIKeyLBKDOSZFPYYRTD-UHFFFAOYSA-N
MW465.67 g/mol
LogP4.24
Rot. Bonds5

About 8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide

8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide (PubChem CID 21364809) has the molecular formula C21H27N3O3S3 and a molecular weight of 465.67 g/mol. Its IUPAC name is 8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide.

Molecular Properties

Compound Name8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide
PubChem CID21364809
Molecular FormulaC21H27N3O3S3
Molecular Weight465.67 g/mol
Exact Mass465.12
IUPAC Name8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2)cc1NC(=O)C1CCCC(N)CSSC1
InChIInChI=1S/C21H27N3O3S3/c1-15-10-11-18(24-30(26,27)19-8-3-2-4-9-19)12-20(15)23-21(25)16-6-5-7-17(22)14-29-28-13-16/h2-4,8-12,16-17,24H,5-7,13-14,22H2,1H3,(H,23,25)
InChIKeyLBKDOSZFPYYRTD-UHFFFAOYSA-N
XLogP4.24
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonamido)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzamide
CID 55711862
N-(5-acetamido-2-methylphenyl)-3-aminocyclohexane-1-carboxamide
CID 63043939
3-[(3-aminocyclohexanecarbonyl)amino]-4-methyl-N-phenylbenzamide
CID 119712024
N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid
CID 21364805
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 46467572
3-amino-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119725765
3-amino-N-[2-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119704020
N-(5-acetamido-2-methylphenyl)cyclopentanecarboxamide
CID 46455101
(2S,5R)-5-(aminomethyl)-N-[3-(benzenesulfonamido)-4-methylphenyl]oxolane-2-carboxamide;hydrochloride
CID 120786315
3-amino-N-[4-methyl-3-(phenylsulfamoyl)phenyl]cyclopentane-1-carboxamide
CID 119730952
N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 55766233
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159

Frequently Asked Questions

What is the IUPAC name of 8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide?
The IUPAC name of 8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide (CID 21364809) is 8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide.
What is the SMILES notation for 8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide?
The canonical SMILES for 8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide is Cc1ccc(NS(=O)(=O)c2ccccc2)cc1NC(=O)C1CCCC(N)CSSC1.
What is the InChIKey of 8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide?
The InChIKey is LBKDOSZFPYYRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S3/c1-15-10-11-18(24-30(26,27)19-8-3-2-4-9-19)12-20(15)23-21(25)16-6-5-7-17(22)14-29-28-13-16/h2-4,8-12,16-17,24H,5-7,13-14,22H2,1H3,(H,23,25).
What are the key properties of 8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide?
8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide has a molecular weight of 465.67 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide is sourced from PubChem (CID 21364809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).