4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride

C13H21ClN4O5S — CID 119752364

IUPAC4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
SMILESCNCCCC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H20N4O5S.ClH/c1-14-8-2-3-13(18)15-9-10-16-23(21,22)12-6-4-11(5-7-12)17(19)20;/h4-7,14,16H,2-3,8-10H2,1H3,(H,15,18);1H
InChIKeyGRXHUCYLWYZCMH-UHFFFAOYSA-N
MW380.85 g/mol
LogP0.41
Rot. Bonds10

About 4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride

4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride (PubChem CID 119752364) has the molecular formula C13H21ClN4O5S and a molecular weight of 380.85 g/mol. Its IUPAC name is 4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
PubChem CID119752364
Molecular FormulaC13H21ClN4O5S
Molecular Weight380.85 g/mol
Exact Mass380.09
IUPAC Name4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
SMILESCNCCCC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H20N4O5S.ClH/c1-14-8-2-3-13(18)15-9-10-16-23(21,22)12-6-4-11(5-7-12)17(19)20;/h4-7,14,16H,2-3,8-10H2,1H3,(H,15,18);1H
InChIKeyGRXHUCYLWYZCMH-UHFFFAOYSA-N
XLogP0.41
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[3-(methylamino)propyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride
CID 119430375
4-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 119305436
3-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119305416
N-[2-(benzenesulfonamido)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119704245
4-(methylamino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]butanamide
CID 119704161
N-(2-aminoethyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 119382683
1-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119305426
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
2-(2-methoxyethylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide;hydrochloride
CID 119752398
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119704291
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795
2-(4-fluorophenyl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 60583708

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride?
The IUPAC name of 4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride (CID 119752364) is 4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride.
What is the SMILES notation for 4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride?
The canonical SMILES for 4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride is CNCCCC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride?
The InChIKey is GRXHUCYLWYZCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S.ClH/c1-14-8-2-3-13(18)15-9-10-16-23(21,22)12-6-4-11(5-7-12)17(19)20;/h4-7,14,16H,2-3,8-10H2,1H3,(H,15,18);1H.
What are the key properties of 4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride?
4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride has a molecular weight of 380.85 g/mol, XLogP of 0.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119752364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).