tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate

C29H39N5O7S — CID 57474951

IUPACtert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCCCC4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C29H39N5O7S/c1-29(2,3)41-28(36)33-17-15-32(16-18-33)23-11-9-22(10-12-23)27(35)31-42(39,40)24-13-14-25(26(19-24)34(37)38)30-20-21-7-5-4-6-8-21/h9-14,19,21,30H,4-8,15-18,20H2,1-3H3,(H,31,35)
InChIKeyZHSUCNXNTXYHFO-UHFFFAOYSA-N
MW601.73 g/mol
LogP4.76
Rot. Bonds8

About tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 57474951) has the molecular formula C29H39N5O7S and a molecular weight of 601.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID57474951
Molecular FormulaC29H39N5O7S
Molecular Weight601.73 g/mol
Exact Mass601.26
IUPAC Nametert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCCCC4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C29H39N5O7S/c1-29(2,3)41-28(36)33-17-15-32(16-18-33)23-11-9-22(10-12-23)27(35)31-42(39,40)24-13-14-25(26(19-24)34(37)38)30-20-21-7-5-4-6-8-21/h9-14,19,21,30H,4-8,15-18,20H2,1-3H3,(H,31,35)
InChIKeyZHSUCNXNTXYHFO-UHFFFAOYSA-N
XLogP4.76
TPSA151.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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[2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid
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N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
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N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
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N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
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tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate
CID 163637661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate (CID 57474951) is tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCCCC4)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is ZHSUCNXNTXYHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O7S/c1-29(2,3)41-28(36)33-17-15-32(16-18-33)23-11-9-22(10-12-23)27(35)31-42(39,40)24-13-14-25(26(19-24)34(37)38)30-20-21-7-5-4-6-8-21/h9-14,19,21,30H,4-8,15-18,20H2,1-3H3,(H,31,35).
What are the key properties of tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 601.73 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 57474951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).