N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide

C21H32N4O5S — CID 121454280

IUPACN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H32N4O5S/c1-30-21-14-19(8-9-20(21)25(26)27)31(28,29)22-17-4-6-18(7-5-17)24-12-10-23(11-13-24)15-16-2-3-16/h8-9,14,16-18,22H,2-7,10-13,15H2,1H3
InChIKeySFTORSZRENKYPD-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.22
Rot. Bonds8

About N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide (PubChem CID 121454280) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
PubChem CID121454280
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H32N4O5S/c1-30-21-14-19(8-9-20(21)25(26)27)31(28,29)22-17-4-6-18(7-5-17)24-12-10-23(11-13-24)15-16-2-3-16/h8-9,14,16-18,22H,2-7,10-13,15H2,1H3
InChIKeySFTORSZRENKYPD-UHFFFAOYSA-N
XLogP2.22
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.22
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

3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960491
4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride
CID 159935330
methoxy-[2-methoxy-4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-oxoazanium
CID 123199853
1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
CID 66710854
N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide
CID 68907312
N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119983591
3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966293
1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine
CID 166095360
N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119983590
N-(1-cyclopropylpiperidin-4-yl)-2,5-dimethoxybenzenesulfonamide
CID 18141546
N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 55682147
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982546

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide (CID 121454280) is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide is COc1cc(S(=O)(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide?
The InChIKey is SFTORSZRENKYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-30-21-14-19(8-9-20(21)25(26)27)31(28,29)22-17-4-6-18(7-5-17)24-12-10-23(11-13-24)15-16-2-3-16/h8-9,14,16-18,22H,2-7,10-13,15H2,1H3.
What are the key properties of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide?
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide has a molecular weight of 452.58 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide is sourced from PubChem (CID 121454280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).