N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide

C21H29N3O5S — CID 2287761

IUPACN-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
SMILESCCCN(CCC)C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H29N3O5S/c1-3-14-22(15-4-2)16-20(25)17-23(18-8-6-5-7-9-18)30(28,29)21-12-10-19(11-13-21)24(26)27/h5-13,20,25H,3-4,14-17H2,1-2H3/t20-/m0/s1
InChIKeyJVRPWLRSNOODAA-FQEVSTJZSA-N
MW435.55 g/mol
LogP3.27
Rot. Bonds12

About N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide

N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide (PubChem CID 2287761) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
PubChem CID2287761
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
SMILESCCCN(CCC)C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H29N3O5S/c1-3-14-22(15-4-2)16-20(25)17-23(18-8-6-5-7-9-18)30(28,29)21-12-10-19(11-13-21)24(26)27/h5-13,20,25H,3-4,14-17H2,1-2H3/t20-/m0/s1
InChIKeyJVRPWLRSNOODAA-FQEVSTJZSA-N
XLogP3.27
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide (CID 2287761) is N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide is CCCN(CCC)C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide?
The InChIKey is JVRPWLRSNOODAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-3-14-22(15-4-2)16-20(25)17-23(18-8-6-5-7-9-18)30(28,29)21-12-10-19(11-13-21)24(26)27/h5-13,20,25H,3-4,14-17H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide?
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 3.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2287761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).