1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine

C21H35N5O4S — CID 60502646

IUPAC1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
SMILESCN1CCN(S(=O)(=O)c2ccc(NCC(C3CCCCC3)N(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H35N5O4S/c1-23(2)21(17-7-5-4-6-8-17)16-22-19-10-9-18(15-20(19)26(27)28)31(29,30)25-13-11-24(3)12-14-25/h9-10,15,17,21-22H,4-8,11-14,16H2,1-3H3
InChIKeyFXGKQMLSCPDEKZ-UHFFFAOYSA-N
MW453.61 g/mol
LogP2.45
Rot. Bonds8

About 1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine

1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine (PubChem CID 60502646) has the molecular formula C21H35N5O4S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
PubChem CID60502646
Molecular FormulaC21H35N5O4S
Molecular Weight453.61 g/mol
Exact Mass453.24
IUPAC Name1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
SMILESCN1CCN(S(=O)(=O)c2ccc(NCC(C3CCCCC3)N(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H35N5O4S/c1-23(2)21(17-7-5-4-6-8-17)16-22-19-10-9-18(15-20(19)26(27)28)31(29,30)25-13-11-24(3)12-14-25/h9-10,15,17,21-22H,4-8,11-14,16H2,1-3H3
InChIKeyFXGKQMLSCPDEKZ-UHFFFAOYSA-N
XLogP2.45
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
CID 40939963
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 133405628
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine
CID 43063280
2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol
CID 75444502

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine?
The IUPAC name of 1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine (CID 60502646) is 1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine?
The canonical SMILES for 1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine is CN1CCN(S(=O)(=O)c2ccc(NCC(C3CCCCC3)N(C)C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine?
The InChIKey is FXGKQMLSCPDEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O4S/c1-23(2)21(17-7-5-4-6-8-17)16-22-19-10-9-18(15-20(19)26(27)28)31(29,30)25-13-11-24(3)12-14-25/h9-10,15,17,21-22H,4-8,11-14,16H2,1-3H3.
What are the key properties of 1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine?
1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine has a molecular weight of 453.61 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine is sourced from PubChem (CID 60502646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).