N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride

C31H40ClN5O10S2 — CID 157077664

IUPACN-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C2CCCC2C)c([N+](=O)[O-])cc1C(=O)Cl.CCc1cc(S(=O)(=O)C2CCCC2C)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C16H22N4O5S.C15H18ClNO5S/c1-3-10-7-14(26(24,25)13-6-4-5-9(13)2)12(20(22)23)8-11(10)15(21)19-16(17)18;1-3-10-7-14(12(17(19)20)8-11(10)15(16)18)23(21,22)13-6-4-5-9(13)2/h7-9,13H,3-6H2,1-2H3,(H4,17,18,19,21);7-9,13H,3-6H2,1-2H3
InChIKeyADDWLDZDKFDHNO-UHFFFAOYSA-N
MW742.27 g/mol
LogP5.03
Rot. Bonds10

About N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride

N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride (PubChem CID 157077664) has the molecular formula C31H40ClN5O10S2 and a molecular weight of 742.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
PubChem CID157077664
Molecular FormulaC31H40ClN5O10S2
Molecular Weight742.27 g/mol
Exact Mass741.19
IUPAC NameN-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C2CCCC2C)c([N+](=O)[O-])cc1C(=O)Cl.CCc1cc(S(=O)(=O)C2CCCC2C)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C16H22N4O5S.C15H18ClNO5S/c1-3-10-7-14(26(24,25)13-6-4-5-9(13)2)12(20(22)23)8-11(10)15(21)19-16(17)18;1-3-10-7-14(12(17(19)20)8-11(10)15(16)18)23(21,22)13-6-4-5-9(13)2/h7-9,13H,3-6H2,1-2H3,(H4,17,18,19,21);7-9,13H,3-6H2,1-2H3
InChIKeyADDWLDZDKFDHNO-UHFFFAOYSA-N
XLogP5.03
TPSA253.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.27
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319
4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
CID 160573997
4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 157076910
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 158197490
2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride
CID 140975839
4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid
CID 151728092
4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride
CID 18927372
2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride
CID 140975842
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 159008620
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
CID 162240036
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride (CID 157077664) is N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride is CCc1cc(S(=O)(=O)C2CCCC2C)c([N+](=O)[O-])cc1C(=O)Cl.CCc1cc(S(=O)(=O)C2CCCC2C)c([N+](=O)[O-])cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride?
The InChIKey is ADDWLDZDKFDHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S.C15H18ClNO5S/c1-3-10-7-14(26(24,25)13-6-4-5-9(13)2)12(20(22)23)8-11(10)15(21)19-16(17)18;1-3-10-7-14(12(17(19)20)8-11(10)15(16)18)23(21,22)13-6-4-5-9(13)2/h7-9,13H,3-6H2,1-2H3,(H4,17,18,19,21);7-9,13H,3-6H2,1-2H3.
What are the key properties of N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride?
N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride has a molecular weight of 742.27 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride is sourced from PubChem (CID 157077664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).